ChemSpider 2D Image | 1-(Bicyclo[2.2.1]hept-2-yl)methanamine | C8H15N

1-(Bicyclo[2.2.1]hept-2-yl)methanamine

  • Molecular FormulaC8H15N
  • Average mass125.211 Da
  • Monoisotopic mass125.120445 Da
  • ChemSpider ID88237

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(Bicyclo[2.2.1]hept-2-yl)methanamin [German] [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-2-yl)methanamine [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-2-yl)méthanamine [French] [ACD/IUPAC Name]
1-{bicyclo[2.2.1]heptan-2-yl}methanamine
14370-50-4 [RN]
Bicyclo[2.2.1]heptane-2-methanamine [ACD/Index Name]
(1S,4R)-bicyclo[2.2.1]heptan-2-ylmethanamine
(2,5-Endomethylenecyclohexylmethyl)amine
(bicyclo[2.2.1]hept-2-ylmethyl)amine
{bicyclo[2.2.1]heptan-2-yl}methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4080/0173907 [DBID]
ASN 00193321 [DBID]
MFCD01711508 [DBID]
NSC 35381 [DBID]
NSC167462 [DBID]
NSC167956 [DBID]
NSC35381 [DBID]
NSC408796 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 166.0±8.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.2±3.0 kJ/mol
    Flash Point: 48.7±13.3 °C
    Index of Refraction: 1.505
    Molar Refractivity: 38.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 130.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.904  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.871e+004
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7354.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   1.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.961E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8418
   Biowin2 (Non-Linear Model)     :   0.9122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5386
   Biowin6 (MITI Non-Linear Model):   0.4046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6777
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  110 Pa (0.822 mm Hg)
  Log Koa (Koawin est  ): 5.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-008 
       Octanol/air (Koa) model:  5.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.89E-007 
       Mackay model           :  2.19E-006 
       Octanol/air (Koa) model:  4.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2437 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  688.5
      Log Koc:  2.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.849 (BCF = 7.065)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      415.8  hours   (17.33 days)
    Half-Life from Model Lake :       4630  hours   (192.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.687           6.38         1000       
   Water     31.6            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 418 hr

    Click to predict properties on the Chemicalize site


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